1-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 398335
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C18H18ClN5O/c1-13(16-8-3-4-9-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-5-7-15(19)10-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: OQZYFAJBLJYWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1751046
• LogD (pH = 7.4): 3.1894412
• Log P: 3.1896274
• 摩尔折射率: 107.663 cm^3
• 极化性: 36.557087 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5